2-(2,1,3-benzothiadiazole-4-sulfonamido)-3-methylbutanoic acid

• ChemBase ID: 35078
• Molecular Formular: C11H13N3O4S2
• Molecular Mass: 315.36862
• Monoisotopic Mass: 315.03474791
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NC(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1cccc2c1nsn2)C
• InChI: InChI=1S/C11H13N3O4S2/c1-6(2)9(11(15)16)14-20(17,18)8-5-3-4-7-10(8)13-19-12-7/h3-6,9,14H,1-2H3,(H,15,16)
• InChIKey: GGXQUHCKQXDDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2,1,3-benzothiadiazole-4-sulfonamido)-3-methylbutanoic acid
• Synonyms: 2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD02232190
• PubChem SID: 160998385
• PubChem CID: 585149

CALCULATED PROPERTIES

• Acid pKa: 3.1633625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43092963
• LogD (pH = 7.4): -1.5800502
• Log P: 1.8808244
• Molar Refractivity: 73.1691 cm^3
• Polarizability: 29.921638 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false